tert-butyl N-[3-chloro-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate

C29H43ClN4O5S — CID 70933569

About tert-butyl N-[3-chloro-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate

tert-butyl N-[3-chloro-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate (PubChem CID 70933569) has the molecular formula C29H43ClN4O5S and a molecular weight of 595.21 g/mol. Its IUPAC name is tert-butyl N-[3-chloro-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-chloro-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate
• PubChem CID: 70933569
• Molecular Formula: C29H43ClN4O5S
• Molecular Weight: 595.21 g/mol
• Exact Mass: 594.26
• IUPAC Name: tert-butyl N-[3-chloro-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate
• SMILES: Cc1cc(N(C)C(=O)OC(C)(C)C)cc(Cl)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O
• InChI: InChI=1S/C29H43ClN4O5S/c1-19-7-9-21(10-8-19)25-31-26(35)29(32-25)12-14-34(15-13-29)40(37,38)16-11-23-20(2)17-22(18-24(23)30)33(6)27(36)39-28(3,4)5/h17-19,21H,7-16H2,1-6H3,(H,31,32,35)
• InChIKey: QDXXCONOPAZXDC-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 108.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.21
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-chloro-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-chloro-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate (CID 70933569) is tert-butyl N-[3-chloro-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3-chloro-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3-chloro-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate is Cc1cc(N(C)C(=O)OC(C)(C)C)cc(Cl)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O.

What is the InChIKey of tert-butyl N-[3-chloro-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate?

The InChIKey is QDXXCONOPAZXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43ClN4O5S/c1-19-7-9-21(10-8-19)25-31-26(35)29(32-25)12-14-34(15-13-29)40(37,38)16-11-23-20(2)17-22(18-24(23)30)33(6)27(36)39-28(3,4)5/h17-19,21H,7-16H2,1-6H3,(H,31,32,35).

What are the key properties of tert-butyl N-[3-chloro-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate?

tert-butyl N-[3-chloro-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate has a molecular weight of 595.21 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-chloro-5-methyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 70933569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).